4-amino-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 123664
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(nnc(o1)C)c1c(ccc(c1)N)O
• Canonical SMILES: Nc1ccc(c(c1)c1nnc(o1)C)O
• InChI: InChI=1S/C9H9N3O2/c1-5-11-12-9(14-5)7-4-6(10)2-3-8(7)13/h2-4,13H,10H2,1H3
• InChIKey: FSRKZKWIIJSCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenol
• Synonyms: 4-amino-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenol

Database IDs

• CAS Number: 1091990-90-7
• MDL Number: MFCD12198473
• PubChem SID: 162218017
• PubChem CID: 43831313

CALCULATED PROPERTIES

• Acid pKa: 8.747915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05370847
• LogD (pH = 7.4): -0.04949366
• Log P: -0.029970756
• Molar Refractivity: 63.2072 cm^3
• Polarizability: 19.248693 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true